Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1569773
Preview
| Coordinates | 1569773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C120 H120 Cl4 Ir4 N8 Na O13 |
|---|---|
| Calculated formula | C120 H120 Cl4 Ir4 N8 Na O13 |
| SMILES | [Ir]12345(Cl)([n]6cc7OCc8cccc(COc9ccc%10[n]([Ir]%11%12%13%14(Cl)([N]%15c%16cccc(OCc%17cccc(COc%18cccc([N]1=C(O[Na]1(OC%10=%15)(OC%10=[N]%15[Ir]%19%20%21%22(Cl)([n]%23cc(OCc%24cccc(COc%25ccc%26[n]([Ir]%27%28%29%30(Cl)([N](c%31cccc(OCc%32cccc(COc%33cccc%15c%33)c%32)c%31)=C%26O1)[c]1([c]%27([c]%28([c]%29([c]%301C)C)C)C)C)c%25)c%24)ccc%10%23)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)[OH2])c6cc7)c%18)c%17)c%16)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)c9)c8)[c]1([c]3([c]2([c]4([c]51C)C)C)C)C |
| Title of publication | Lewis acid-driven self-assembly of diiridium macrocyclic catalysts imparts substrate selectivity and glutathione tolerance. |
| Authors of publication | Nguyen, Hieu D.; Jana, Rahul D.; Campbell, Dylan T.; Tran, Thi V.; Do, Loi H. |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 37 |
| Pages of publication | 10264 - 10272 |
| a | 27.7943 ± 0.0005 Å |
| b | 16.036 ± 0.0003 Å |
| c | 34.0568 ± 0.0006 Å |
| α | 90° |
| β | 110.683 ± 0.001° |
| γ | 90° |
| Cell volume | 14201.1 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286696 (current) | 2023-10-06 | cif/ Updating files of 1569773 Original log message: Adding full bibliography for 1569773.cif. |
1569773.cif |
| 285994 | 2023-09-05 | cif/ Adding structures of 1569773 via cif-deposit CGI script. |
1569773.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.